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Molecule
Delta-Octalactone
CAS: 698-76-0 · C8H14O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 698-76-0
- Molecular Formula
- C8H14O2
- Molecular Mass
- 142.20 g/mol
Identifiers
CAS Registry Number
698-76-0
SMILES
CCCC1CCCC(=O)O1
InChI Key
FYTRVXSHONWYNE-UHFFFAOYSA-N
InChI
InChI=1S/C8H14O2/c1-2-4-7-5-3-6-8(9)10-7/h7H,2-6H2,1H3
Names and Synonyms
- Delta-Octalactone Common Name
- 2H-Pyran-2-one, tetrahydro-6-propyl- Synonym
- Octanoic acid, 5-hydroxy-, δ-lactone Synonym
- Octanoic acid, 5-hydroxy-, lactone Synonym
- Tetrahydro-6-propyl-2H-pyran-2-one Synonym
- 5-Hydroxyoctanoic acid lactone Synonym
- 5-Hydroxyoctanoic acid δ-lactone Synonym
- δ-Octalactone Synonym
- δ-Propyl-δ-valerolactone Synonym
- 5-Octanolide Synonym
- (±)-δ-Octalactone Synonym
- (RS)-δ-Octalactone Synonym
- δ-Octanolactone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 142.20 g/mol | CAS Common Chemistry |
| 142.198 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Delta-Octalactone | CAS Common Chemistry |
| Canonical SMILES | O=C1OC(CCC)CCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H14O2/c1-2-4-7-5-3-6-8(9)10-7/h7H,2-6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FYTRVXSHONWYNE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | δ-Octalactone | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 1.8822 | RDKit |
| Molar Refractivity | 38.639 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.875 | RDKit |
| 0.88 | chempirical lib | |
| Exact Mass | 142.099379688 g/mol | RDKit |
| Boiling Point | 115-117 °C @ 12 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 142.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H14O2.
